1-[2-(bromomethyl)-3-methylbutyl]-3-methoxypyrrolidine

C11H22BrNO — CID 103537331

IUPAC1-[2-(bromomethyl)-3-methylbutyl]-3-methoxypyrrolidine
SMILESCOC1CCN(CC(CBr)C(C)C)C1
InChIInChI=1S/C11H22BrNO/c1-9(2)10(6-12)7-13-5-4-11(8-13)14-3/h9-11H,4-8H2,1-3H3
InChIKeyMFQMJFMHGSNIBD-UHFFFAOYSA-N
MW264.21 g/mol
LogP2.37
Rot. Bonds5

About 1-[2-(bromomethyl)-3-methylbutyl]-3-methoxypyrrolidine

1-[2-(bromomethyl)-3-methylbutyl]-3-methoxypyrrolidine (PubChem CID 103537331) has the molecular formula C11H22BrNO and a molecular weight of 264.21 g/mol. Its IUPAC name is 1-[2-(bromomethyl)-3-methylbutyl]-3-methoxypyrrolidine.

Molecular Properties

Compound Name1-[2-(bromomethyl)-3-methylbutyl]-3-methoxypyrrolidine
PubChem CID103537331
Molecular FormulaC11H22BrNO
Molecular Weight264.21 g/mol
Exact Mass263.09
IUPAC Name1-[2-(bromomethyl)-3-methylbutyl]-3-methoxypyrrolidine
SMILESCOC1CCN(CC(CBr)C(C)C)C1
InChIInChI=1S/C11H22BrNO/c1-9(2)10(6-12)7-13-5-4-11(8-13)14-3/h9-11H,4-8H2,1-3H3
InChIKeyMFQMJFMHGSNIBD-UHFFFAOYSA-N
XLogP2.37
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.21
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(bromomethyl)-3-methylbutyl]-3-methoxypyrrolidine?
The IUPAC name of 1-[2-(bromomethyl)-3-methylbutyl]-3-methoxypyrrolidine (CID 103537331) is 1-[2-(bromomethyl)-3-methylbutyl]-3-methoxypyrrolidine.
What is the SMILES notation for 1-[2-(bromomethyl)-3-methylbutyl]-3-methoxypyrrolidine?
The canonical SMILES for 1-[2-(bromomethyl)-3-methylbutyl]-3-methoxypyrrolidine is COC1CCN(CC(CBr)C(C)C)C1.
What is the InChIKey of 1-[2-(bromomethyl)-3-methylbutyl]-3-methoxypyrrolidine?
The InChIKey is MFQMJFMHGSNIBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22BrNO/c1-9(2)10(6-12)7-13-5-4-11(8-13)14-3/h9-11H,4-8H2,1-3H3.
What are the key properties of 1-[2-(bromomethyl)-3-methylbutyl]-3-methoxypyrrolidine?
1-[2-(bromomethyl)-3-methylbutyl]-3-methoxypyrrolidine has a molecular weight of 264.21 g/mol, XLogP of 2.37, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(bromomethyl)-3-methylbutyl]-3-methoxypyrrolidine is sourced from PubChem (CID 103537331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).